Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/physreva.38.4359 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
The orientational structure of a model patchy particle fluid: Simulations, integral equations, density functional theory, and machine learning.
J Chem Phys
January 2025
Institute for Applied Physics, University of Tübingen, Auf der Morgenstelle 10, 72076 Tübingen, Germany.
We investigate the orientational properties of a homogeneous and inhomogeneous tetrahedral four-patch fluid (Bol-Kern-Frenkel model). Using integral equations, either (i) HNC or (ii) a modified HNC scheme with a simulation input, the full orientational dependence of pair and direct correlation functions is determined. Density functionals for the inhomogeneous problem are constructed via two different methods.
View Article and Find Full Text PDFThe theory of Barlow packings: Basic properties and cohesive energies from exact lattice summations within the sticky hard-sphere model.
J Chem Phys
January 2025
Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study (NZIAS), Massey University Albany, Private Bag 102904, Auckland 0745, New Zealand.
The theory of periodic Barlow multi-lattices (X1X2…XN)∞ with Xi ∈ {A, B, C} and Xi ≠ Xi+1 of stacked two-dimensional hexagonal close-packed layers is presented and used to derive exact lattice sum expressions in terms of fast converging Bessel function expansions for inverse power potentials. We describe in detail the mathematical properties of Barlow sphere packings and demonstrate that only two basic lattice sums are required to describe all periodic packings. For the sticky hard-sphere model with an attractive inverse power law potential, we find a linear correlation between the cohesive energies of different Barlow packings and the face-centered cubic packing fraction.
View Article and Find Full Text PDFMedium-Range Structural Order as the Driver of Activated Dynamics and Complexity Reduction in Glass-Forming Liquids.
J Phys Chem B
November 2024
Department of Materials Science, University of Illinois, Urbana, Illinois 61801, United States.
We analyze in depth the Elastically Collective Nonlinear Langevin Equation theory of activated dynamics in metastable liquids to establish that the predicted inter-relationships between the alpha relaxation time, local cage and collective elastic barriers, dynamic localization length, and shear modulus are causally related within the theory to the medium range order (MRO) static correlation length. The latter grows exponentially with density for metastable hard sphere fluids and as a nonuniversal inverse power law with temperature for supercooled liquids under isobaric conditions. The physical origin of predicted connections between the alpha time and other metrics of cage order and the thermodynamic inverse dimensionless compressibility is fully established.
View Article and Find Full Text PDFTheoretical analysis of the structure, thermodynamics, and shear elasticity of deeply metastable hard sphere fluids.
Phys Rev E
September 2024
Department of Materials Science, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
The structure, thermodynamics, and slow activated dynamics of the equilibrated metastable regime of glass-forming fluids remain a poorly understood problem of high theoretical and experimental interest. We apply a highly accurate microscopic equilibrium liquid state integral equation theory, in conjunction with naïve mode coupling theory of particle localization, to study in a unified manner the structural correlations, thermodynamic properties, and dynamic elastic shear modulus in deeply metastable hard sphere fluids. Distinctive behaviors are predicted including divergent inverse critical power laws for the contact value of the pair correlation function, pressure, and inverse dimensionless compressibility, and a splitting of the second peak and large suppression of interstitial configurations of the pair correlation function.
View Article and Find Full Text PDFLong ranged stress correlations in the hard sphere liquid.
J Chem Phys
October 2024
Fachbereich Physik, Universität Konstanz, 78457 Konstanz, Germany.
The smooth emergence of shear elasticity is a hallmark of the liquid to glass transition. In a liquid, viscous stresses arise from local structural rearrangements. In the solid, Eshelby has shown that stresses around an inclusion decay as a power law r-D, where D is the dimension of the system.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!